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TeCl

Alexandria ALEX

Alex-ID: agm005458216 · Space group: Cm (#8)

Basic Information

Formula
TeCl
Alex-ID
agm005458216
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
236.98
ų
Cell a
8.8763
Å
Cell b
8.8763
Å
Cell c
7.3709
Å
α angle
81.50
°
β angle
81.50
°
γ angle
24.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeCl
Te
3.00 · 50.0%
Cl
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1759
eV/atom
Formation energy
-0.5009
eV/atom
Corrected total energy
-16.1920
eV
Raw total energy
-16.1920
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_1633_spg8

Decomposition

TeCl4 Te

Computed at

2023-03-20 14:44:17.202397

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005458216).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005458216
data_agm005458216
_cell_length_a     8.87633
_cell_length_b     8.87633
_cell_length_c     7.37088
_cell_angle_alpha  81.50149
_cell_angle_beta   81.50149
_cell_angle_gamma  24.38164
_cell_volume       236.98344
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.67735 0.67735 0.66109 1.00000
  Te2 Te 0.85226 0.85226 0.68121 1.00000
  Te3 Te 0.28090 0.28090 0.95822 1.00000
  Cl1 Cl 0.98492 0.98492 0.77124 1.00000
  Cl2 Cl 0.38837 0.38837 0.40782 1.00000
  Cl3 Cl 0.64953 0.64953 0.35376 1.00000
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